2-[4-[2-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]ethoxy]-3-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one

C37H39N3O10 — CID 46207545

About 2-[4-[2-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]ethoxy]-3-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one

2-[4-[2-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]ethoxy]-3-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 46207545) has the molecular formula C37H39N3O10 and a molecular weight of 685.73 g/mol. Its IUPAC name is 2-[4-[2-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]ethoxy]-3-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[4-[2-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]ethoxy]-3-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one
• PubChem CID: 46207545
• Molecular Formula: C37H39N3O10
• Molecular Weight: 685.73 g/mol
• Exact Mass: 685.26
• IUPAC Name: 2-[4-[2-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]ethoxy]-3-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one
• SMILES: COc1cc(C2NC(=O)c3ccccc3N2)ccc1OCCOc1c(OC)cc(C2=NOC(c3cc(OC)c(OC)c(OC)c3)C2)cc1OC
• InChI: InChI=1S/C37H39N3O10/c1-42-29-15-21(36-38-25-10-8-7-9-24(25)37(41)39-36)11-12-27(29)48-13-14-49-35-32(45-4)16-22(17-33(35)46-5)26-20-28(50-40-26)23-18-30(43-2)34(47-6)31(19-23)44-3/h7-12,15-19,28,36,38H,13-14,20H2,1-6H3,(H,39,41)
• InChIKey: JFKDLZYFMGHINR-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 136.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	685.73
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]ethoxy]-3-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one?

The IUPAC name of 2-[4-[2-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]ethoxy]-3-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one (CID 46207545) is 2-[4-[2-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]ethoxy]-3-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one.

What is the SMILES notation for 2-[4-[2-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]ethoxy]-3-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one?

The canonical SMILES for 2-[4-[2-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]ethoxy]-3-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one is COc1cc(C2NC(=O)c3ccccc3N2)ccc1OCCOc1c(OC)cc(C2=NOC(c3cc(OC)c(OC)c(OC)c3)C2)cc1OC.

What is the InChIKey of 2-[4-[2-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]ethoxy]-3-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one?

The InChIKey is JFKDLZYFMGHINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N3O10/c1-42-29-15-21(36-38-25-10-8-7-9-24(25)37(41)39-36)11-12-27(29)48-13-14-49-35-32(45-4)16-22(17-33(35)46-5)26-20-28(50-40-26)23-18-30(43-2)34(47-6)31(19-23)44-3/h7-12,15-19,28,36,38H,13-14,20H2,1-6H3,(H,39,41).

What are the key properties of 2-[4-[2-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]ethoxy]-3-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one?

2-[4-[2-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]ethoxy]-3-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 685.73 g/mol, XLogP of 5.92, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2,6-dimethoxy-4-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]ethoxy]-3-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 46207545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).